2-[[4-[4-[2-[4-[4-[(2-carboxy-5-hydroxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-4-hydroxybenzoic acid

C43H36N2O10 — CID 20733227

About 2-[[4-[4-[2-[4-[4-[(2-carboxy-5-hydroxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-4-hydroxybenzoic acid

2-[[4-[4-[2-[4-[4-[(2-carboxy-5-hydroxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-4-hydroxybenzoic acid (PubChem CID 20733227) has the molecular formula C43H36N2O10 and a molecular weight of 740.76 g/mol. Its IUPAC name is 2-[[4-[4-[2-[4-[4-[(2-carboxy-5-hydroxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-4-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 2-[[4-[4-[2-[4-[4-[(2-carboxy-5-hydroxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-4-hydroxybenzoic acid
• PubChem CID: 20733227
• Molecular Formula: C43H36N2O10
• Molecular Weight: 740.76 g/mol
• Exact Mass: 740.24
• IUPAC Name: 2-[[4-[4-[2-[4-[4-[(2-carboxy-5-hydroxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-4-hydroxybenzoic acid
• SMILES: CC(C)(c1ccc(Oc2ccc(NOCc3cc(O)ccc3C(=O)O)cc2)cc1)c1ccc(Oc2ccc(NC(=O)c3cc(O)ccc3C(=O)O)cc2)cc1
• InChI: InChI=1S/C43H36N2O10/c1-43(2,27-3-13-33(14-4-27)54-35-17-7-29(8-18-35)44-40(48)39-24-32(47)12-22-38(39)42(51)52)28-5-15-34(16-6-28)55-36-19-9-30(10-20-36)45-53-25-26-23-31(46)11-21-37(26)41(49)50/h3-24,45-47H,25H2,1-2H3,(H,44,48)(H,49,50)(H,51,52)
• InChIKey: MAERLHQQTDBALO-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 183.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	740.76
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[2-[4-[4-[(2-carboxy-5-hydroxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-4-hydroxybenzoic acid?

The IUPAC name of 2-[[4-[4-[2-[4-[4-[(2-carboxy-5-hydroxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-4-hydroxybenzoic acid (CID 20733227) is 2-[[4-[4-[2-[4-[4-[(2-carboxy-5-hydroxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-4-hydroxybenzoic acid.

What is the SMILES notation for 2-[[4-[4-[2-[4-[4-[(2-carboxy-5-hydroxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-4-hydroxybenzoic acid?

The canonical SMILES for 2-[[4-[4-[2-[4-[4-[(2-carboxy-5-hydroxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-4-hydroxybenzoic acid is CC(C)(c1ccc(Oc2ccc(NOCc3cc(O)ccc3C(=O)O)cc2)cc1)c1ccc(Oc2ccc(NC(=O)c3cc(O)ccc3C(=O)O)cc2)cc1.

What is the InChIKey of 2-[[4-[4-[2-[4-[4-[(2-carboxy-5-hydroxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-4-hydroxybenzoic acid?

The InChIKey is MAERLHQQTDBALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36N2O10/c1-43(2,27-3-13-33(14-4-27)54-35-17-7-29(8-18-35)44-40(48)39-24-32(47)12-22-38(39)42(51)52)28-5-15-34(16-6-28)55-36-19-9-30(10-20-36)45-53-25-26-23-31(46)11-21-37(26)41(49)50/h3-24,45-47H,25H2,1-2H3,(H,44,48)(H,49,50)(H,51,52).

What are the key properties of 2-[[4-[4-[2-[4-[4-[(2-carboxy-5-hydroxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-4-hydroxybenzoic acid?

2-[[4-[4-[2-[4-[4-[(2-carboxy-5-hydroxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-4-hydroxybenzoic acid has a molecular weight of 740.76 g/mol, XLogP of 9.20, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[2-[4-[4-[(2-carboxy-5-hydroxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-4-hydroxybenzoic acid is sourced from PubChem (CID 20733227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).